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碳硫化物 (OCS) 的高度精确的潜在能量表面:初始计算有多重要?

Alec Owens1

  • 1Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT, London, UK. alec.owens.13@ucl.ac.uk.

Physical chemistry chemical physics : PCCP
|June 13, 2024
PubMed
概括

准确的潜在能量表面 (PES) 对于预测分子振动波数至关重要. 这项研究表明,初始初始计算的质量显著影响了碳硫化物 (OCS) 经验上精制的 PES 的准确性.

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